Fe4O4
Fe4O4 has a DFT band gap of 0.05–2.09 eV across 58 reported structures in 20 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe4O4, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.05–2.09 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
58
4 databases, 20 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4O4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.82 | 0.0000 | -8.191 | 5.61 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0093 | -8.181 | 5.58 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0120 | -8.178 | 5.60 |
| C2/c (No. 15) | monoclinic | 1.80 | 0.0141 | -8.176 | 5.56 |
| P42/mmc (No. 131) | tetragonal | 0.00 | 0.0871 | -8.103 | 4.71 |
| P-62c (No. 190) | hexagonal | 1.16 | 0.1038 | -8.087 | 5.53 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1093 | -11.444 | 6.09 |
| P31c (No. 159) | trigonal | 2.09 | 0.1113 | -8.079 | 5.56 |
| P63/mmc (No. 194) | hexagonal | 1.04 | 0.1135 | -8.077 | 5.54 |
| C2/m (No. 12) | monoclinic | 0.95 | 0.1156 | -8.075 | 5.54 |
| P-1 (No. 2) | triclinic | 0.54 | 0.1682 | -11.386 | 5.87 |
| P1 (No. 1) | triclinic | 0.29 | 0.2778 | -7.913 | 4.37 |
Reference
Frequently Asked Questions
Common questions about Fe4O4, answered from cross-validated data.
What is the band gap of Fe4O4?
Fe4O4 has a DFT-computed band gap of 0.05–2.09 eV across 58 reported structures.
More questions
Is Fe4O4 a metal, semiconductor, or insulator?
With a band gap up to 2.09 eV it is a semiconductor.
Is Fe4O4 thermodynamically stable?
Yes — Fe4O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe4O4?
The lowest-energy reported polymorph of Fe4O4 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Fe4O4?
The computed density of the ground-state structure of Fe4O4 is 5.61 g/cm³.
How many polymorphs of Fe4O4 are known?
58 structures of Fe4O4 are reported across 4 databases, spanning 20 distinct space groups.
What elements does Fe4O4 contain?
Fe4O4 contains Fe and O (2 elements).
Where does the data for Fe4O4 come from?
Fe4O4 data is cross-referenced from materials_project, aflow.
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Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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